CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-105.440572
Energy at 298.15K	-105.451588
HF Energy	-105.440572
Nuclear repulsion energy	104.626513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2693	2610	90.84
2	A₁	2671	2588	35.94
3	A₁	2587	2507	51.16
4	A₁	2224	2155	12.35
5	A₁	1570	1521	7.18
6	A₁	1183	1146	9.28
7	A₁	999	967	5.31
8	A₁	856	830	0.00
9	A₁	802	777	1.04
10	A₁	677	656	0.05
11	A₁	560	542	0.07
12	A₁	216	209	7.82
13	A₂	2252	2182	0.00
14	A₂	1462	1416	0.00
15	A₂	1080	1046	0.00
16	A₂	1035	1003	0.00
17	A₂	914	886	0.00
18	A₂	678	657	0.00
19	A₂	422	409	0.00
20	B₁	2686	2602	32.93
21	B₁	2231	2162	11.35
22	B₁	1528	1481	35.31
23	B₁	1098	1064	17.23
24	B₁	1005	973	50.90
25	B₁	918	889	13.96
26	B₁	765	741	1.14
27	B₁	569	551	17.67
28	B₂	2672	2589	78.14
29	B₂	2583	2503	75.66
30	B₂	2239	2169	117.63
31	B₂	1326	1285	6.54
32	B₂	1167	1130	34.63
33	B₂	943	913	22.30
34	B₂	886	858	29.19
35	B₂	480	465	9.72
36	B₂	363	352	1.48

Atom	x (Å)	y (Å)	z (Å)
B1	-0.858	0.000	-0.460
B2	0.858	0.000	-0.460
B3	0.000	1.409	0.388
B4	0.000	-1.409	0.388
H5	-1.370	0.000	-1.522
H6	1.370	0.000	-1.522
H7	-1.314	0.917	0.264
H8	-1.314	-0.917	0.264
H9	1.314	-0.917	0.264
H10	1.314	0.917	0.264
H11	0.000	1.453	1.577
H12	0.000	2.425	-0.221
H13	0.000	-1.453	1.577
H14	0.000	-2.425	-0.221

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7164	1.8546	1.8546	1.1795	2.4688	1.2543	1.2543	2.4668	2.4668	2.6448	2.5836	2.6448	2.5836
B2	1.7164		1.8546	1.8546	2.4688	1.1795	2.4668	2.4668	1.2543	1.2543	2.6448	2.5836	2.6448	2.5836
B3	1.8546	1.8546		2.8176	2.7406	2.7406	1.4089	2.6741	2.6741	1.4089	1.1900	1.1847	3.0987	3.8820
B4	1.8546	1.8546	2.8176		2.7406	2.7406	2.6741	1.4089	1.4089	2.6741	3.0987	3.8820	1.1900	1.1847
H5	1.1795	2.4688	2.7406	2.7406		2.7407	2.0090	2.0090	3.3527	3.3527	3.6869	3.0745	3.6869	3.0745
H6	2.4688	1.1795	2.7406	2.7406	2.7407		3.3527	3.3527	2.0090	2.0090	3.6869	3.0745	3.6869	3.0745
H7	1.2543	2.4668	1.4089	2.6741	2.0090	3.3527		1.8334	3.2050	2.6288	1.9332	2.0588	3.0106	3.6237
H8	1.2543	2.4668	2.6741	1.4089	2.0090	3.3527	1.8334		2.6288	3.2050	3.0106	3.6237	1.9332	2.0588
H9	2.4668	1.2543	2.6741	1.4089	3.3527	2.0090	3.2050	2.6288		1.8334	3.0106	3.6237	1.9332	2.0588
H10	2.4668	1.2543	1.4089	2.6741	3.3527	2.0090	2.6288	3.2050	1.8334		1.9332	2.0588	3.0106	3.6237
H11	2.6448	2.6448	1.1900	3.0987	3.6869	3.6869	1.9332	3.0106	3.0106	1.9332		2.0441	2.9053	4.2743
H12	2.5836	2.5836	1.1847	3.8820	3.0745	3.0745	2.0588	3.6237	3.6237	2.0588	2.0441		4.2743	4.8503
H13	2.6448	2.6448	3.0987	1.1900	3.6869	3.6869	3.0106	1.9332	1.9332	3.0106	2.9053	4.2743		2.0441
H14	2.5836	2.5836	3.8820	1.1847	3.0745	3.0745	3.6237	2.0588	2.0588	3.6237	4.2743	4.8503	2.0441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.436	B1	B2	B4	62.436
B1	B2	H6	115.735	B1	B2	H9	111.328
B1	B2	H10	111.328	B1	B3	B2	55.127
B1	B3	H7	42.525	B1	B3	H10	97.263
B1	B3	H11	118.990	B1	B3	H12	114.637
B1	B4	B2	55.127	B1	B4	H8	42.525
B1	B4	H9	97.263	B1	B4	H13	118.990
B1	B4	H14	114.637	B1	H7	B3	88.078
B1	H8	B4	88.078	B2	B1	B3	62.436
B2	B1	B4	62.436	B2	B1	H5	115.735
B2	B1	H7	111.328	B2	B1	H8	111.328
B2	B3	H7	97.263	B2	B3	H10	42.525
B2	B3	H11	118.990	B2	B3	H12	114.637
B2	B4	H8	97.263	B2	B4	H9	42.525
B2	B4	H13	118.990	B2	B4	H14	114.637
B2	H9	B4	88.078	B2	H10	B3	88.078
B3	B1	B4	98.862	B3	B1	H5	127.777
B3	B1	H7	49.397	B3	B1	H8	117.360
B3	B2	B4	98.862	B3	B2	H6	127.777
B3	B2	H9	117.360	B3	B2	H10	49.397
B4	B1	H5	127.777	B4	B1	H7	117.360
B4	B1	H8	49.397	B4	B2	H6	127.777
B4	B2	H9	49.397	B4	B2	H10	117.360
H5	B1	H7	111.241	H5	B1	H8	111.241
H6	B2	H9	111.241	H6	B2	H10	111.241
H7	B1	H8	93.922	H7	B3	H10	137.793
H7	B3	H11	95.754	H7	B3	H12	104.757
H8	B4	H9	137.793	H8	B4	H13	95.754
H8	B4	H14	104.757	H9	B2	H10	93.922
H9	B4	H13	95.754	H9	B4	H14	104.757
H10	B3	H11	95.754	H10	B3	H12	104.757
H11	B3	H12	118.808	H13	B4	H14	118.808

All results from a given calculation for B₄H₁₀ (Tetraborane(10))

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	B	0.511
2	B	0.511
3	B	0.862
4	B	0.862
5	H	-0.385
6	H	-0.385
7	H	-0.131
8	H	-0.131
9	H	-0.131
10	H	-0.131
11	H	-0.376
12	H	-0.348
13	H	-0.376
14	H	-0.348

<r²>	91.029
(<r²>)^1/2	9.541

All results from a given calculation for B4H10 (Tetraborane(10))

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for B₄H₁₀ (Tetraborane(10))